Abstract
The free energies of the austenite, the (modulated) premartensite and the unmodulated martensite of are determined using density functional theory and including quasiharmonic phonons and fixed-spin-moment magnons. This approach very well reproduces the complete phase sequence () of stoichiometric as a function of temperature. By analyzing the relevant free energy contributions, we also understand the delicate interplay of phonons and magnons driving both phase transitions.
- Received 22 September 2008
DOI:https://doi.org/10.1103/PhysRevLett.102.035702
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